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NCID-ZINC01622148

 MMsINC code: MMs02269964
Type: Neutral
Formula: C14H10Cl4O4
SMILES:   Clc1c(C(OC(CC)(C#C)C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H10Cl4O4/c1-4-14(3,5-2)22-13(21)7-6(12(19)20)8(15)10(17)11(18)9(7)16/h1H,5H2,2-3H3,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.042 g/mol  logS: -6.44801  SlogP: 4.95711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138029  Sterimol/B1: 2.96191  Sterimol/B2: 3.66387  Sterimol/B3: 4.29445
  Sterimol/B4: 7.08039  Sterimol/L: 13.8262 
 
 Surface and Volume Properties
  Accessible surface: 525.257  Positive charged surface: 166.577  Negative charged surface: 358.679  Volume: 299
  Hydrophobic surface: 409.423  Hydrophilic surface: 115.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02269965
NCID-ZINC01622148